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• W2092844554 abstract "The electronic structure of the trypsin inhibitor from seeds of the squash Cucurbita maxima (CMTI-I) in aqueous solution is obtained by ab initio, all-electron, full-potential calculations using the self-consistent cluster-embedding (SCCE) method. The reactive site of the inhibitor is explained theoretically, which is in agreement with the experimental results. It is shown that the coordinates of oxygen atoms in the inhibitor, determined by nuclear magnetic resonance and combination of distance geometry and dynamical simulated annealing, are systematically less accurate than that of other kinds of heavy atoms." @default.
• W2092844554 created "2016-06-24" @default.
• W2092844554 creator A5049390055 @default.
• W2092844554 date "2000-10-01" @default.
• W2092844554 modified "2023-09-27" @default.
• W2092844554 title "Electronic structure of trypsin inhibitor from squash seeds in aqueous solution" @default.
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• W2092844554 doi "https://doi.org/10.1103/physreve.62.5500" @default.
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